Dear all,
I was previously running simulations in a triclinic box with the kspace_style “pppm” in a 2015 version of lammps. I have now updated to the latest stable version, and the same simulations (no changes to script) no longer run, giving the error: “ERROR: Must redefine kspace_style after changing to triclinic box (…/pppm.cpp:196)”. I have checked through the changes made to kspace_style since the 2015 stable versions of lammps, and I can’t find anything suggesting that pppm is now incompatible with a triclinic box.
I’ve tested this problem with multiple force-fields and I keep getting the same error, however if I change the kspace_style to ewald, my simulations run fine.
Regards,
Tim.
Dear all,
I was previously running simulations in a triclinic box with the
kspace_style "pppm" in a 2015 version of lammps. I have now updated to the
latest stable version, and the same simulations (no changes to script) no
longer run, giving the error: "ERROR: Must redefine kspace_style after
changing to triclinic box (../pppm.cpp:196)". I have checked through the
changes made to kspace_style since the 2015 stable versions of lammps, and
I can't find anything suggesting that pppm is now incompatible with a
triclinic box.
please study the error message very carefully. it already tells you what
you have to do. pppm *is* compatible with triclinic boxes, but it needs to
fully re-initialized. the old behavior was resulting in incorrect results.
axel.
1 Like